Compound Detail

CHEMBL1334062

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Cn1nc(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1334062
Phase	Preclinical
Structure Type	MOL
InChI Key	UCEGDYDPOSBUTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

303.7

MW (Da)

0.69

ALogP

HBA

HBD

82.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H10ClN5O2
MW	303.71
Aromatic Rings	1
Heavy Atoms	21
NP-Likeness	-1.28

Activity Summary

IC50 13 meas. best 7.41

EC50 6 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.52	7.52	30.5	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	7.41	7.41	39.0	1
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	6.96	6.105	111.0	4
TCF4/beta-catenin CHEMBL3038511	IC50	6.52	6.52	300.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.4	6.4	396.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	EC50	6.37	6.37	430.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	6.2	6.1	634.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.63	5.63	2343.0	1
Unchecked CHEMBL612545	EC50	5.39	5.32	4068.0	2
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.13	5.13	7345.7	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.78	4.78	16768.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.75	4.75	17644.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	4.61	4.61	24689.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	30.5	nM	7.52	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Mothers against decapentaplegic homolog 3	IC50	=	39.0	nM	7.41	PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio...	-
Dihydrolipoyl dehydrogenase	IC50	=	100.0	nM	7.0	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Unchecked	IC50	=	111.02	nM	6.96	PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co...	-
TCF4/beta-catenin	IC50	=	300.0	nM	6.52	Inhibition of human TCF4/ flag epitope-tagged beta-catenin (unknown origin) inte...	24060489
Sphingosine 1-phosphate receptor 4	IC50	=	396.0	nM	6.4	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Tyrosyl-DNA phosphodiesterase 2	EC50	=	430.0	nM	6.37	Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub...	23859074
Sphingosine 1-phosphate receptor 2	IC50	=	634.0	nM	6.2	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Sphingosine 1-phosphate receptor 2	IC50	=	996.0	nM	6.0	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Unchecked	IC50	=	1280.0	nM	5.89	Inhibition of Yersinia pestis YopH catalytic domain (residues 163-468) using pNP...	23294700
Unchecked	IC50	=	1530.0	nM	5.82	Antagonist activity at Beta-catenin/TCF in rat IEC-6 cells assessed as inhibitio...	24060489
Unchecked	IC50	=	1770.0	nM	5.75	Antagonist activity at Beta-catenin/TCF in rat IEC-6 cells assessed as inhibitio...	24060489
Sphingosine 1-phosphate receptor 1	IC50	=	2343.0	nM	5.63	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	EC50	=	4068.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	5590.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
G-protein coupled receptor 55	IC50	=	7345.73	nM	5.13	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Zinc finger protein mex-5	EC50	=	16768.0	nM	4.78	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	17644.0	nM	4.75	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Calpain-2 catalytic subunit	IC50	=	24689.94	nM	4.61	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-

Literature References

PubMed	DOI	Target Context	# Activities
24060489	10.1016/j.bmcl.2013.08.111	DLD-1	4
24060489	10.1016/j.bmcl.2013.08.111	Molecular identity unknown	3
24060489	10.1016/j.bmcl.2013.08.111	SW480	3
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 2	2
24060489	10.1016/j.bmcl.2013.08.111	Unchecked	2
23294700	10.1016/j.bmcl.2012.12.018	Unchecked	1
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 1	1
23859074	10.1021/jm400568p	DNA repair nuclease/redox regulator APEX1	1
24060489	10.1016/j.bmcl.2013.08.111	TCF4/beta-catenin	1
24060489	10.1016/j.bmcl.2013.08.111	HEK-293T	1
24060489	10.1016/j.bmcl.2013.08.111	RKO	1

Data from ChEMBL 36 via Core Engine